(3S)-3-({[7-chloro-2-(2-phenylethoxy)quinolin-3-yl]methyl}amino)azepan-2-one

• ChemBase ID: 468000
• Molecular Formular: C24H26ClN3O2
• Molecular Mass: 423.93514
• Monoisotopic Mass: 423.17135477
• SMILES: n1c(c(cc2c1cc(cc2)Cl)CN[C@@H]1C(=O)NCCCC1)OCCc1ccccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1NCc1cc2ccc(cc2nc1OCCc1ccccc1)Cl
• InChI: InChI=1S/C24H26ClN3O2/c25-20-10-9-18-14-19(16-27-21-8-4-5-12-26-23(21)29)24(28-22(18)15-20)30-13-11-17-6-2-1-3-7-17/h1-3,6-7,9-10,14-15,21,27H,4-5,8,11-13,16H2,(H,26,29)/t21-/m0/s1
• InChIKey: ULOAGIWPAIZWLH-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-({[7-chloro-2-(2-phenylethoxy)quinolin-3-yl]methyl}amino)azepan-2-one
• IUPAC Traditional name: (3S)-3-({[7-chloro-2-(2-phenylethoxy)quinolin-3-yl]methyl}amino)azepan-2-one
• Synonyms: (3S)-3-({[7-chloro-2-(2-phenylethoxy)-3-quinolinyl]methyl}amino)-2-azepanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.729072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5011525
• LogD (pH = 7.4): 4.198962
• Log P: 4.700254
• Molar Refractivity: 118.8672 cm^3
• Polarizability: 47.58454 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.82
• LOG S: -4.17
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 7